4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase ID: 790833
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c12c(n[nH]c2CCN(c2c3c(nc(n2)CC)n(nc3)C)C1)C1CCC1
• Canonical SMILES: CCc1nc(N2CCc3c(C2)c(n[nH]3)C2CCC2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C18H23N7/c1-3-15-20-17-12(9-19-24(17)2)18(21-15)25-8-7-14-13(10-25)16(23-22-14)11-5-4-6-11/h9,11H,3-8,10H2,1-2H3,(H,22,23)
• InChIKey: BBNJOJVAIMSOTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC Traditional name: 4-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-6-ethyl-1-methylpyrazolo[3,4-d]pyrimidine
• Synonyms: 4-(3-cyclobutyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690214
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8985653
• LogD (pH = 7.4): 2.8997967
• Log P: 2.8998125
• Molar Refractivity: 110.0886 cm^3
• Polarizability: 36.36967 Å^3
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.74
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 3